methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate

C33H37F3N2O5S — CID 138664986

IUPACmethyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CCN1S(=O)(=O)c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C33H37F3N2O5S/c1-42-32(39)30-22-37(31(25-10-6-3-7-11-25)26-12-14-27(15-13-26)33(34,35)36)20-21-38(30)44(40,41)29-18-16-28(17-19-29)43-23-24-8-4-2-5-9-24/h3,6-7,10-19,24,30-31H,2,4-5,8-9,20-23H2,1H3/t30-,31?/m0/s1
InChIKeyHWAUJRSGTXFHBS-FSRLHOSWSA-N
MW630.73 g/mol
LogP6.30
Rot. Bonds9

About methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate

methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate (PubChem CID 138664986) has the molecular formula C33H37F3N2O5S and a molecular weight of 630.73 g/mol. Its IUPAC name is methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate
PubChem CID138664986
Molecular FormulaC33H37F3N2O5S
Molecular Weight630.73 g/mol
Exact Mass630.24
IUPAC Namemethyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CCN1S(=O)(=O)c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C33H37F3N2O5S/c1-42-32(39)30-22-37(31(25-10-6-3-7-11-25)26-12-14-27(15-13-26)33(34,35)36)20-21-38(30)44(40,41)29-18-16-28(17-19-29)43-23-24-8-4-2-5-9-24/h3,6-7,10-19,24,30-31H,2,4-5,8-9,20-23H2,1H3/t30-,31?/m0/s1
InChIKeyHWAUJRSGTXFHBS-FSRLHOSWSA-N
XLogP6.30
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138634821
(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(S)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138665253
(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid
CID 138665283
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
CID 166643474
methyl (2S)-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 51003072
methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 138666030
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
methyl (2R)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 163144259
(4-aminopiperidin-1-yl)-[1-[4-(cyclohexylmethoxy)phenyl]sulfanyl-4-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 142599131
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate (CID 138664986) is methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate is COC(=O)[C@@H]1CN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CCN1S(=O)(=O)c1ccc(OCC2CCCCC2)cc1.
What is the InChIKey of methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate?
The InChIKey is HWAUJRSGTXFHBS-FSRLHOSWSA-N. The full InChI is InChI=1S/C33H37F3N2O5S/c1-42-32(39)30-22-37(31(25-10-6-3-7-11-25)26-12-14-27(15-13-26)33(34,35)36)20-21-38(30)44(40,41)29-18-16-28(17-19-29)43-23-24-8-4-2-5-9-24/h3,6-7,10-19,24,30-31H,2,4-5,8-9,20-23H2,1H3/t30-,31?/m0/s1.
What are the key properties of methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate?
methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate has a molecular weight of 630.73 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate is sourced from PubChem (CID 138664986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).